(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride

C9H18ClN3OS — CID 52994547

IUPAC(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride
SMILESCCSc1nnc([C@@H](N)CC(C)C)o1.Cl
InChIInChI=1S/C9H17N3OS.ClH/c1-4-14-9-12-11-8(13-9)7(10)5-6(2)3;/h6-7H,4-5,10H2,1-3H3;1H/t7-;/m0./s1
InChIKeyJKNUISMOQQRFRN-FJXQXJEOSA-N
MW251.78 g/mol
LogP2.65
Rot. Bonds5

About (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 52994547) has the molecular formula C9H18ClN3OS and a molecular weight of 251.78 g/mol. Its IUPAC name is (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride
PubChem CID52994547
Molecular FormulaC9H18ClN3OS
Molecular Weight251.78 g/mol
Exact Mass251.09
IUPAC Name(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride
SMILESCCSc1nnc([C@@H](N)CC(C)C)o1.Cl
InChIInChI=1S/C9H17N3OS.ClH/c1-4-14-9-12-11-8(13-9)7(10)5-6(2)3;/h6-7H,4-5,10H2,1-3H3;1H/t7-;/m0./s1
InChIKeyJKNUISMOQQRFRN-FJXQXJEOSA-N
XLogP2.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride (CID 52994547) is (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride is CCSc1nnc([C@@H](N)CC(C)C)o1.Cl.
What is the InChIKey of (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is JKNUISMOQQRFRN-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H17N3OS.ClH/c1-4-14-9-12-11-8(13-9)7(10)5-6(2)3;/h6-7H,4-5,10H2,1-3H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 251.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 52994547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).